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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' AND taxid = 10090   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S


(Mus musculus)
BDBM50444314
PNG
(CHEMBL3093935)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1CCCCC1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H26ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,25,27)/t16-,18+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50444318
PNG
(CHEMBL3093940)
Show SMILES O=C(NCC#N)[C@@H]1C[C@H](C[C@H]1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H23N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-5,15-17H,7-13H2,(H,21,23)/t15-,16-,17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50444315
PNG
(CHEMBL3093934)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H20ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h1-9,16,18H,10-13H2,(H,25,27)/t16-,18+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50336041
PNG
(1-methyl-6-(4-(2-(1-(oxazol-2-ylmethyl)piperidin-4...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(Cc3ncco3)CC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C26H25F3N6O2/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50030823
PNG
(CHEMBL3342553)
Show SMILES CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1
Show InChI InChI=1/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/s2
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n/an/a 1.70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50444313
PNG
(CHEMBL3093936)
Show SMILES CC(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C17H18ClN3O4S/c1-11(22)21-9-12(26(24,25)15-5-3-2-4-13(15)18)8-14(21)16(23)20-17(10-19)6-7-17/h2-5,12,14H,6-9H2,1H3,(H,20,23)/t12-,14+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50323257
PNG
(1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluorome...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccccn2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50323247
PNG
(6-(4-(3-(dimethylamino)propoxy)-3-(trifluoromethyl...)
Show SMILES CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)cnc2c(n1)C#N
Show InChI InChI=1S/C20H20F3N5O/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3/h5-6,9-10,12H,4,7-8H2,1-3H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50030822
PNG
(CHEMBL3342554)
Show SMILES CNC(=O)O[C@H]1CCc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1
Show InChI InChI=1/C26H31FN4O4/c1-28-26(33)35-23-9-5-17-4-8-20(30-10-12-31(13-11-30)21-15-34-16-21)14-22(17)24(23)29-25(32)18-2-6-19(27)7-3-18/h2-4,6-8,14,21,23-24H,5,9-13,15-16H2,1H3,(H,28,33)(H,29,32)/t23-,24-/s2
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n/an/a 3.90n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50444317
PNG
(CHEMBL3093932)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CN[C@@H](C1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H16F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10,12,21H,5-8H2,(H,22,23)/t10-,12+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in mouse splenocytes assessed as accumulation of lip10 by ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a 10n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM19859
PNG
((2S)-N-(cyanomethyl)-3-cyclohexyl-2-(phenylformami...)
Show SMILES O=C(NCC#N)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H23N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,12-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 13n/a 40n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM25135
PNG
(2-cyano-pyrropyrimidine, 7a | 7-(2-cyclohexylethyl...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)c(F)c1
Show InChI InChI=1S/C28H33FN6O2/c1-20(36)33-11-13-34(14-12-33)23-7-8-26(25(29)16-23)37-19-24-15-22-18-31-27(17-30)32-28(22)35(24)10-9-21-5-3-2-4-6-21/h7-8,15-16,18,21H,2-6,9-14,19H2,1H3
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n/an/a 14n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM25141
PNG
(2-cyano-pyrropyrimidine, 7g | 7-[2-(4,4-difluorocy...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCC(F)(F)CC2)C#N)cc1
Show InChI InChI=1S/C28H32F2N6O2/c1-20(37)34-12-14-35(15-13-34)23-2-4-25(5-3-23)38-19-24-16-22-18-32-26(17-31)33-27(22)36(24)11-8-21-6-9-28(29,30)10-7-21/h2-5,16,18,21H,6-15,19H2,1H3
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n/an/a 20n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50444316
PNG
(CHEMBL3093933)
Show SMILES O=C(NC1(CC1)C#N)[C@@H]1C[C@H](CN1C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H21N3O4S/c23-15-22(11-12-22)24-20(26)19-13-18(30(28,29)17-9-5-2-6-10-17)14-25(19)21(27)16-7-3-1-4-8-16/h1-10,18-19H,11-14H2,(H,24,26)/t18-,19+/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50030816
PNG
(CHEMBL3342550)
Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1CCCc2ccc(cc12)\N=C\N1CCCCCC1
Show InChI InChI=1/C24H28BrN3O/c25-20-11-8-19(9-12-20)24(29)27-23-7-5-6-18-10-13-21(16-22(18)23)26-17-28-14-3-1-2-4-15-28/h8-13,16-17,23H,1-7,14-15H2,(H,27,29)/b26-17+/t23-/s2
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n/an/a 1.57E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50030817
PNG
(CHEMBL3342551)
Show SMILES CN1CCN(CC1)C(=O)Nc1ccc2CCCC(NC(=O)c3ccccc3)c2c1
Show InChI InChI=1/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)
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n/an/a 2.78E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM50030821
PNG
(CHEMBL3342552)
Show SMILES CN1CCN(CC1)c1ccc2CCCC(NC(=O)c3ccccc3)c2c1
Show InChI InChI=1/C22H27N3O/c1-24-12-14-25(15-13-24)19-11-10-17-8-5-9-21(20(17)16-19)23-22(26)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,23,26)
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n/an/a 3.93E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM19858
PNG
(N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(morpho...)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C20H26N4O3/c21-10-11-22-19(26)20(8-2-1-3-9-20)23-18(25)16-4-6-17(7-5-16)24-12-14-27-15-13-24/h4-7H,1-3,8-9,11-15H2,(H,22,26)(H,23,25)
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n/an/a 4.50E+3n/a 8.50E+3n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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n/an/a 5.40E+3n/a 318n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


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More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM19855
PNG
(Balicatib | CHEMBL371064 | N-[1-(cyanomethylcarbam...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
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n/an/a 6.35E+3n/a 480n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM19857
PNG
(N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-[2-(mor...)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCOCC1
Show InChI InChI=1S/C23H27N5O3S/c24-10-11-25-21(30)23(8-2-1-3-9-23)27-20(29)18-6-4-17(5-7-18)19-16-32-22(26-19)28-12-14-31-15-13-28/h4-7,16H,1-3,8-9,11-15H2,(H,25,30)(H,27,29)
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n/an/a 8.50E+3n/a 6.70E+3n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM19860
PNG
(4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C24H30F3N5O2S/c1-31-11-13-32(14-12-31)22-29-19(15-35-22)17-5-7-18(8-6-17)20(33)30-23(9-3-2-4-10-23)21(34)28-16-24(25,26)27/h5-8,15H,2-4,9-14,16H2,1H3,(H,28,34)(H,30,33)
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n/an/a 3.30E+4n/a>1.00E+4n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus)
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/m1/s1
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n/an/a 3.41E+4n/a 740n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Citation and Details
More data for this
Ligand-Target Pair